2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H38N2O4 — CID 123334191

About 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123334191) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123334191
• Molecular Formula: C32H38N2O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.28
• IUPAC Name: 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c3c(nc(C)c2C(OC(C)(C)C)C(=O)O)CCN(C(=O)CCCc2ccccc2)C3)cc1
• InChI: InChI=1S/C32H38N2O4/c1-21-14-16-24(17-15-21)29-25-20-34(27(35)13-9-12-23-10-7-6-8-11-23)19-18-26(25)33-22(2)28(29)30(31(36)37)38-32(3,4)5/h6-8,10-11,14-17,30H,9,12-13,18-20H2,1-5H3,(H,36,37)
• InChIKey: IPLSTYXBMSIFGZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123334191) is 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c3c(nc(C)c2C(OC(C)(C)C)C(=O)O)CCN(C(=O)CCCc2ccccc2)C3)cc1.

What is the InChIKey of 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is IPLSTYXBMSIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-21-14-16-24(17-15-21)29-25-20-34(27(35)13-9-12-23-10-7-6-8-11-23)19-18-26(25)33-22(2)28(29)30(31(36)37)38-32(3,4)5/h6-8,10-11,14-17,30H,9,12-13,18-20H2,1-5H3,(H,36,37).

What are the key properties of 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 514.67 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123334191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).